GENERAL INFO

Title: 000051338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1538.76036736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7491 -0.5052 -2.2638 2.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4913 -154.8174 -167.5645 15.7917 -25.3616 0.3880

JOB |

Energies

Energy Value Units
SCF Done: -1538.76031099 Eh
Zero-point correction 0.434122 Eh
Thermal correction to Energy 0.461007 Eh
Thermal correction to Enthalpy 0.461951 Eh
Thermal correction to Gibbs Free Energy 0.372612 Eh
Sum of electronic and zero-point Energies -1538.326189 Eh
Sum of electronic and thermal Energies -1538.299304 Eh
Sum of electronic and thermal Enthalpies -1538.298360 Eh
Sum of electronic and thermal Free Energies -1538.387699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7642 0.1843 2.2999 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6382 -154.0492 -167.9100 -18.1740 23.5627 1.7094

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